(2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine

C13H21N — CID 93116797

IUPAC(2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(C)ccc1C
InChIInChI=1S/C13H21N/c1-5-12(4)14-9-13-8-10(2)6-7-11(13)3/h6-8,12,14H,5,9H2,1-4H3/t12-/m0/s1
InChIKeyUOPQKOGFEHHUSX-LBPRGKRZSA-N
MW191.32 g/mol
LogP3.19
Rot. Bonds4

About (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine

(2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine (PubChem CID 93116797) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
PubChem CID93116797
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(C)ccc1C
InChIInChI=1S/C13H21N/c1-5-12(4)14-9-13-8-10(2)6-7-11(13)3/h6-8,12,14H,5,9H2,1-4H3/t12-/m0/s1
InChIKeyUOPQKOGFEHHUSX-LBPRGKRZSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,5-dimethylphenyl)methyl]propan-2-amine
CID 43090140
4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
CID 83187879
(3R)-3-[(2,5-dimethylphenyl)methylamino]butan-1-ol
CID 103854725
N-[(2,5-dimethylphenyl)methyl]-4-phenylbutan-2-amine
CID 60657519
N-[(2-methylphenyl)methyl]butan-2-amine chloride
CID 19629109
N-[(2,5-dimethylphenyl)methyl]-1-phenylethanamine
CID 60684201
ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate
CID 54960586
1-[2-[(2,5-dimethylphenyl)methylamino]propyl]pyrrolidin-2-one
CID 60961488
1,1-dicyclopropyl-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 60714034
(1R)-1-(4-bromophenyl)-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 78921805
N-[(2,4,6-trimethylphenyl)methyl]butan-2-amine
CID 43177296
N-[[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-2-amine
CID 82528562

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine?
The IUPAC name of (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine (CID 93116797) is (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine is CC[C@H](C)NCc1cc(C)ccc1C.
What is the InChIKey of (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine?
The InChIKey is UOPQKOGFEHHUSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N/c1-5-12(4)14-9-13-8-10(2)6-7-11(13)3/h6-8,12,14H,5,9H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine?
(2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine has a molecular weight of 191.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine is sourced from PubChem (CID 93116797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).